2-[(4-bromo-5-methylthiophen-2-yl)methyl-propylamino]acetic acid

C11H16BrNO2S — CID 102845057

IUPAC2-[(4-bromo-5-methylthiophen-2-yl)methyl-propylamino]acetic acid
SMILESCCCN(CC(=O)O)Cc1cc(Br)c(C)s1
InChIInChI=1S/C11H16BrNO2S/c1-3-4-13(7-11(14)15)6-9-5-10(12)8(2)16-9/h5H,3-4,6-7H2,1-2H3,(H,14,15)
InChIKeyRGZPFDRHYZQUDY-UHFFFAOYSA-N
MW306.23 g/mol
LogP3.12
Rot. Bonds6

About 2-[(4-bromo-5-methylthiophen-2-yl)methyl-propylamino]acetic acid

2-[(4-bromo-5-methylthiophen-2-yl)methyl-propylamino]acetic acid (PubChem CID 102845057) has the molecular formula C11H16BrNO2S and a molecular weight of 306.23 g/mol. Its IUPAC name is 2-[(4-bromo-5-methylthiophen-2-yl)methyl-propylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-bromo-5-methylthiophen-2-yl)methyl-propylamino]acetic acid
PubChem CID102845057
Molecular FormulaC11H16BrNO2S
Molecular Weight306.23 g/mol
Exact Mass305.01
IUPAC Name2-[(4-bromo-5-methylthiophen-2-yl)methyl-propylamino]acetic acid
SMILESCCCN(CC(=O)O)Cc1cc(Br)c(C)s1
InChIInChI=1S/C11H16BrNO2S/c1-3-4-13(7-11(14)15)6-9-5-10(12)8(2)16-9/h5H,3-4,6-7H2,1-2H3,(H,14,15)
InChIKeyRGZPFDRHYZQUDY-UHFFFAOYSA-N
XLogP3.12
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.23
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(4-bromo-5-methylthiophen-2-yl)methyl-propylamino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(4-bromo-5-methylthiophen-2-yl)methyl-methylamino]propanoic acid
CID 102845049
2-[(5-methylthiophen-2-yl)methyl-propylamino]acetic acid
CID 65064587
2-[(4,5-dibromothiophen-2-yl)methyl-(2-methoxyethyl)amino]acetic acid
CID 102845098
2-[(3-bromo-4-methylphenyl)methyl-propylamino]acetic acid
CID 105403617
2-[(2-bromo-5-hydroxyphenyl)methyl-propylamino]acetic acid
CID 122040276
2-[(4-bromo-5-chlorothiophen-2-yl)methyl-prop-2-ynylamino]acetic acid
CID 102845170
2-[2-(4-bromo-5-methylthiophen-2-yl)ethoxy]acetic acid
CID 102828899
2-[(2,5-dichlorothiophen-3-yl)methyl-propylamino]acetic acid
CID 122039983
3-[(4-bromo-5-methylthiophen-2-yl)methyl-methylamino]-2-methylpropanoic acid
CID 102845105
3-[(4-bromo-5-chlorothiophen-2-yl)methyl-ethylamino]propanoic acid
CID 102845004
2-[[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]-propylamino]acetic acid
CID 61008368
ethyl 2-[(4-bromothiophen-2-yl)methyl-propylamino]acetate
CID 62026565

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-5-methylthiophen-2-yl)methyl-propylamino]acetic acid?
The IUPAC name of 2-[(4-bromo-5-methylthiophen-2-yl)methyl-propylamino]acetic acid (CID 102845057) is 2-[(4-bromo-5-methylthiophen-2-yl)methyl-propylamino]acetic acid.
What is the SMILES notation for 2-[(4-bromo-5-methylthiophen-2-yl)methyl-propylamino]acetic acid?
The canonical SMILES for 2-[(4-bromo-5-methylthiophen-2-yl)methyl-propylamino]acetic acid is CCCN(CC(=O)O)Cc1cc(Br)c(C)s1.
What is the InChIKey of 2-[(4-bromo-5-methylthiophen-2-yl)methyl-propylamino]acetic acid?
The InChIKey is RGZPFDRHYZQUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO2S/c1-3-4-13(7-11(14)15)6-9-5-10(12)8(2)16-9/h5H,3-4,6-7H2,1-2H3,(H,14,15).
What are the key properties of 2-[(4-bromo-5-methylthiophen-2-yl)methyl-propylamino]acetic acid?
2-[(4-bromo-5-methylthiophen-2-yl)methyl-propylamino]acetic acid has a molecular weight of 306.23 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-5-methylthiophen-2-yl)methyl-propylamino]acetic acid is sourced from PubChem (CID 102845057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).